[molpro-user] Installing MRCC

Manhui Wang wangm9 at cardiff.ac.uk
Fri Oct 2 09:59:18 BST 2009


To get MRCC working with serial molpro, please ensure that the MRCC
binaries appear in PATH when running Molpro, that is setting
export PATH=/path/to/mrcc:$PATH
in your .bashrc file or somewhere else.

Best wishes,

Lorenzo Lodi wrote:
> I am trying to install MRCC with molpro 2009 on a Linux system.
> I followed the instructions in molpro's manual, namely:
> 0) I installed molpro and ran the big test suite with "make test". No 
> problems here.
> 1) I uncompressed mrcc.tar.gz in ./molpro2009.1/mrcc and run a "make". 
> Again, no problems.
> 2) I went to ./molpro2009.1/testjobs and tried to "make mrcctest". This 
> in fact didn't work ("nothing to do" error) because of the dummy MRCC 
> test outputs created when molpro was first installed. I then deleted 
> them by
> rm *mrcc*out
> rm *mrcc*xml
> and then run "make mrcctest". All the test jobs ran fine.
> 3) I then tried to manually run an input file which makes use of MRCC 
> (e.g., one of the test runs). I didn't do a "make install" for molpro so 
> I usually point directly to the executable; but if I try
> ./molpro2009.1/bin/molpro < h2o_mrcc.input
> when MRCC should be called I get the message:
> Module MRCC not available
> What should I set to have molpro using MRCC?
> Lorenzo
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Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637

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